ChemSpider 2D Image | 1-Hydroxy-N-methylacridone | C14H11NO2

1-Hydroxy-N-methylacridone

  • Molecular FormulaC14H11NO2
  • Average mass225.243 Da
  • Monoisotopic mass225.078979 Da
  • ChemSpider ID4525747

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

16584-54-6 [RN]
1-Hydroxy-10-methyl-10-hydroacridin-9-one
1-Hydroxy-10-methyl-9(10H)-acridinon [German] [ACD/IUPAC Name]
1-Hydroxy-10-methyl-9(10H)-acridinone [ACD/IUPAC Name]
1-Hydroxy-10-méthyl-9(10H)-acridinone [French] [ACD/IUPAC Name]
1-hydroxy-10-methyl-9,10-dihydroacridin-9-one
1-Hydroxy-10-methylacridin-9(10H)-one
1-Hydroxy-N-methylacridone
9(10H)-Acridinone, 1-hydroxy-10-methyl- [ACD/Index Name]
1-HYDROXY-10-METHYL-10H-ACRIDIN-9-ONE
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS057915 [DBID]
AIDS-057915 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 428.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 212.9±25.7 °C
Index of Refraction: 1.667
Molar Refractivity: 64.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 266.79
ACD/KOC (pH 5.5): 1894.70
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 183.24
ACD/KOC (pH 7.4): 1301.32
Polar Surface Area: 41 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 172.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-007  (Modified Grain method)
    Subcooled liquid VP: 6.14E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  34.57
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.035 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.658E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -6.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5577
   Biowin2 (Non-Linear Model)     :   0.1238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1971
   Biowin6 (MITI Non-Linear Model):   0.0670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2975
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000819 Pa (6.14E-006 mm Hg)
  Log Koa (Koawin est  ): 8.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00366 
       Octanol/air (Koa) model:  0.000197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.117 
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  0.0155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.4048 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  682
      Log Koc:  2.834 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.137 (BCF = 1.371)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.906E+005  hours   (7942 days)
    Half-Life from Model Lake :  2.08E+006  hours   (8.665E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0283          1.27         1000       
   Water     23              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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